N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-1,5-dimethylpyrazole-3-carboxamide

C15H13BrFN7O3 — CID 88547081

IUPACN-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2nonc2/C=N/ONc2ccc(F)c(Br)c2)nn1C
InChIInChI=1S/C15H13BrFN7O3/c1-8-5-12(20-24(8)2)15(25)19-14-13(22-27-23-14)7-18-26-21-9-3-4-11(17)10(16)6-9/h3-7,21H,1-2H3,(H,19,23,25)/b18-7+
InChIKeyKCIVQAFHXWCTJI-CNHKJKLMSA-N
MW438.22 g/mol
LogP2.64
Rot. Bonds6

About N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-1,5-dimethylpyrazole-3-carboxamide

N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 88547081) has the molecular formula C15H13BrFN7O3 and a molecular weight of 438.22 g/mol. Its IUPAC name is N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-1,5-dimethylpyrazole-3-carboxamide
PubChem CID88547081
Molecular FormulaC15H13BrFN7O3
Molecular Weight438.22 g/mol
Exact Mass437.02
IUPAC NameN-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2nonc2/C=N/ONc2ccc(F)c(Br)c2)nn1C
InChIInChI=1S/C15H13BrFN7O3/c1-8-5-12(20-24(8)2)15(25)19-14-13(22-27-23-14)7-18-26-21-9-3-4-11(17)10(16)6-9/h3-7,21H,1-2H3,(H,19,23,25)/b18-7+
InChIKeyKCIVQAFHXWCTJI-CNHKJKLMSA-N
XLogP2.64
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.22
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-1,5-dimethylpyrazole-3-carboxamide (CID 88547081) is N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-1,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2nonc2/C=N/ONc2ccc(F)c(Br)c2)nn1C.
What is the InChIKey of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is KCIVQAFHXWCTJI-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H13BrFN7O3/c1-8-5-12(20-24(8)2)15(25)19-14-13(22-27-23-14)7-18-26-21-9-3-4-11(17)10(16)6-9/h3-7,21H,1-2H3,(H,19,23,25)/b18-7+.
What are the key properties of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-1,5-dimethylpyrazole-3-carboxamide?
N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 438.22 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 88547081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).